[CP2K:1459] molecular dipoles of charged molecules

[Laino Teodoro]

hi axel,

you can specify the reference point for the calculation of the  
electrical dipole moments.
Have a look at :

http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/ 
MOMENTS.html#list_REFERENCE

or do you refer to this keywords?
http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/ 
LOCALIZATION.html#list_TOTAL_DIPOLE
http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/ 
LOCALIZATION.html#desc_MOLECULAR_DIPOLES

in which case I do agree.. they were never properly updated..

Don't forget always to specify the keywords in your messages..
thanks,
Teo

On 19 Oct 2008, at 03:32, Axel wrote:

>
> hi,
>
> this is a bit of a badly conditioned problem, but i noticed
> that the molecular dipole value computed for charged molecules
> does not take out any net charge and thus makes the resulting
> dipole strongly position dependent, and thus practically useless.
>
> i've met the same problem while writing a visualization tool for
> VMD and ultimately decided to remove the total charge at the
> center of the molecule to retain position independent results
> (and visualizations).
>
> are there any opinions on this matter?
> or even examples for where the current
> implementation is useful.
>
> thanks,
>     axel.
>
> >